NP-MRD: Showing NP-Card for malonyl-CoA methyl ester (NP0339924)

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Record Information

Version

2.0

Created at

2024-09-12 00:14:38 UTC

Updated at

2024-09-12 00:14:38 UTC

NP-MRD ID

NP0339924

Secondary Accession Numbers

None

Natural Product Identification

Common Name

malonyl-CoA methyl ester

Description

Based on a literature review a small amount of articles have been published on malonyl-CoA methyl ester.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272302462D          

 55 57  0  0  0  0            999 V2000
    6.1771   -7.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -8.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -9.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935   -7.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080   -8.6494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6225   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3370   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0514   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0514   -7.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659   -8.6494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4804   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1948   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093   -8.2369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238   -9.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3382   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0527   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0527   -9.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7672   -8.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4817   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -7.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357   -8.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -7.8244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -7.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -7.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -7.8244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -7.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778   -8.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -7.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -9.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -9.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042  -10.4164    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028  -10.2449    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2111  -10.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326  -11.2234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8444   -9.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -9.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -7.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -8.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -7.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -7.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489   -7.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558   -7.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -6.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -6.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -6.9291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -8.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -9.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -8.5389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2087   -8.5389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 33 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  2  0  0  0  0
 44 53  1  0  0  0  0
 29 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  CHG  4  37  -1  39  -1  54  -1  55  -1
M  END


  Mrv2104 05272302462D          

 55 57  0  0  0  0            999 V2000
    6.1771   -7.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -8.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -9.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935   -7.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080   -8.6494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6225   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3370   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0514   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0514   -7.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659   -8.6494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4804   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1948   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093   -8.2369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238   -9.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3382   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0527   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0527   -9.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7672   -8.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4817   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -7.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357   -8.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -7.8244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -7.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -7.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -7.8244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -7.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778   -8.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -7.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -9.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -9.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042  -10.4164    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028  -10.2449    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2111  -10.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326  -11.2234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8444   -9.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -9.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -7.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -8.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -7.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -7.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489   -7.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558   -7.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -6.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -6.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -6.9291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -8.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -9.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -8.5389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2087   -8.5389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 33 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  2  0  0  0  0
 44 53  1  0  0  0  0
 29 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  CHG  4  37  -1  39  -1  54  -1  55  -1
M  END
> <DATABASE_ID>
NP0339924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4

> <INCHI_KEY>
CHQAJZULNPRMEN-UHFFFAOYNA-J

> <FORMULA>
C25H36N7O19P3S

> <MOLECULAR_WEIGHT>
863.58

> <EXACT_MASS>
863.102148455

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
76.46375157392166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-{[2-({2-[(3-methoxy-3-oxopropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <JCHEM_LOGP>
-6.02761496476507

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9219272969883876

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565645629557

> <JCHEM_PKA_STRONGEST_BASIC>
4.887053440723844

> <JCHEM_POLAR_SURFACE_AREA>
401.24999999999994

> <JCHEM_REFRACTIVITY>
178.83440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-{[2-({2-[(3-methoxy-3-oxopropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      11.531 -14.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.761 -15.376   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.991 -16.709   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.094 -16.146   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.094 -17.686   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.428 -15.376   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.428 -13.836   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      14.762 -16.146   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      16.095 -15.376   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.429 -16.146   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.763 -15.376   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.763 -13.836   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      20.096 -16.146   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      21.430 -15.376   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.764 -16.146   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      24.097 -15.376   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      25.431 -16.146   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      25.431 -17.686   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      26.765 -15.376   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.098 -16.146   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      28.098 -17.686   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      29.432 -15.376   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      30.766 -16.146   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.427 -14.606   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.093 -15.376   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0       6.760 -14.606   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0       7.530 -13.272   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.426 -13.836   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0       4.092 -14.606   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0       3.322 -13.272   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.759 -15.376   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.425 -14.606   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.091 -15.376   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.070 -16.907   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.075 -17.938   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0       0.754 -19.444   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      -0.752 -19.124   0.000  0.00  0.00           O-1
HETATM   38  O   UNK     0       2.261 -19.764   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.434 -20.950   0.000  0.00  0.00           O-1
HETATM   40  C   UNK     0      -1.576 -17.227   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.203 -18.634   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.346 -15.894   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.316 -14.749   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      -3.878 -15.733   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -4.648 -14.399   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.154 -14.719   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.185 -13.575   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      -8.691 -13.895   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      -6.709 -12.110   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      -5.202 -11.790   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      -4.172 -12.934   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      -6.315 -16.251   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      -4.908 -16.877   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.862 -15.939   0.000  0.00  0.00           O-1
HETATM   55  O   UNK     0       5.990 -15.939   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4   24                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24    2   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   55                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31   54                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   43                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   34   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42   33                                                       
CONECT   44   42   45   53                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   45                                                       
CONECT   52   46   53                                                       
CONECT   53   52   44                                                       
CONECT   54   29                                                            
CONECT   55   26                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆N₇O₁₉P₃S

Average Mass

863.5800 Da

Monoisotopic Mass

863.10215 Da

IUPAC Name

3-hydroxy-3-{[2-({2-[(3-methoxy-3-oxopropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

Traditional Name

3-hydroxy-3-{[2-({2-[(3-methoxy-3-oxopropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

CAS Registry Number

Not Available

SMILES

COC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4

InChI Key

CHQAJZULNPRMEN-UHFFFAOYNA-J

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-6	ChemAxon
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.89	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	401.25 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	178.83 m³·mol⁻¹	ChemAxon
Polarizability	76.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for malonyl-CoA methyl ester (NP0339924)

MOL for NP0339924 (malonyl-CoA methyl ester)

3D MOL for NP0339924 (malonyl-CoA methyl ester)

3D SDF for NP0339924 (malonyl-CoA methyl ester)

3D-SDF for NP0339924 (malonyl-CoA methyl ester)

PDB for NP0339924 (malonyl-CoA methyl ester)

3D PDB for NP0339924 (malonyl-CoA methyl ester)

SMILES for NP0339924 (malonyl-CoA methyl ester)

INCHI for NP0339924 (malonyl-CoA methyl ester)

Structure for NP0339924 (malonyl-CoA methyl ester)

3D Structure for NP0339924 (malonyl-CoA methyl ester)